2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one

C25H27ClN4O2S — CID 46355800

IUPAC2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1
InChIInChI=1S/C25H27ClN4O2S/c1-6-30-21(12-32-19-9-16(4)23(26)17(5)10-19)28-29-25(30)33-13-18-11-20(31)22-14(2)7-8-15(3)24(22)27-18/h7-11H,6,12-13H2,1-5H3,(H,27,31)
InChIKeyCJONPDJHWHFKKB-UHFFFAOYSA-N
MW483.04 g/mol
LogP5.90
Rot. Bonds7

About 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one

2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one (PubChem CID 46355800) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one
PubChem CID46355800
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1
InChIInChI=1S/C25H27ClN4O2S/c1-6-30-21(12-32-19-9-16(4)23(26)17(5)10-19)28-29-25(30)33-13-18-11-20(31)22-14(2)7-8-15(3)24(22)27-18/h7-11H,6,12-13H2,1-5H3,(H,27,31)
InChIKeyCJONPDJHWHFKKB-UHFFFAOYSA-N
XLogP5.90
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19634610
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methoxy-1H-quinolin-4-one
CID 46355840
2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
CID 46355782
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19634614
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19634621
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170229
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305623
N-(4-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165687
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19634564

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one (CID 46355800) is 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one is CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1cc(=O)c2c(C)ccc(C)c2[nH]1.
What is the InChIKey of 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one?
The InChIKey is CJONPDJHWHFKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-6-30-21(12-32-19-9-16(4)23(26)17(5)10-19)28-29-25(30)33-13-18-11-20(31)22-14(2)7-8-15(3)24(22)27-18/h7-11H,6,12-13H2,1-5H3,(H,27,31).
What are the key properties of 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one?
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one has a molecular weight of 483.04 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 46355800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).